Influence of Governing Parameters on the Molecular Dynamics Study of Boron Nitride Tube

In recent years, due to increasing computational power it’s easier to run Molecular Dynamics (MD) simulations, which are used to figure out the mechanical and physical features of atoms. However, incorrect use or misuse of parameters may lead to inconsistent MD results in comparison to the experimental result. Parameters like interatomic potential, force field, cut-off distance, time increment, and many other parameters are needed to be chosen properly otherwise actual reality won’t be captured due to the sensitivity of the results. Boron nitride tubes (BNT) attracted much research attention over carbon nanotubes as these possess high hardness, chemical and thermal stability, and excellent piezoelectric properties. In this paper, a thorough study has been conducted by choosing different values of these parameters and their contribution while simulating the Boron Nitride Tube (BNT). The investigation is done by taking different parameters and their effect on the properties of the composite. Various intermolecular potentials like TERSOFF, EXTEP, and other potentials are employed in MD to calculate properties with these potentials. Similarly, a different cut-off distance for Lennard–jones potential is deployed and crosschecked. The time step is also compared by deploying different values of time integration in MD simulation. In the end, a comparison of the present parameters is made with the existing experimental results and their closeness with the actual reality is done. So that those parameters can be directly used for further investigation in the future.